Hi, <br><br>I have a 10 ns job. But when using the g_energy to calculate the component of the energy, I got a positive total-energy!! <br><br>Who can give some suggestions? Thanks a lot!<br><br><br>The NTP ensemble is used. Before the final run, it has been run for 2ns to get the equilibrium state. The system has about 10000 atoms.
<br>As shown in the following, the rmsd of the total energy and density are not quite big.<br><br>Energy Average RMSD Fluct. Drift Tot-Drift<br>-------------------------------------------------------------------------------
<br>Bond 8121.16 129.568 129.564 0.000320592 3.20592<br>Angle 16284.9 174.598 174.578 -0.00090818 -9.0818<br>Ryckaert-Bell. 4489.18 147.842
144.019 -0.0115717 -115.717<br>LJ-14 1169.97 34.0818 33.9909 -0.000861911 -8.61912<br>Coulomb-14 2666.03 191.396 186.964 -0.0141849 -141.849<br>LJ-(SR) -
32381.8 146.511 146.4 -0.0019765 -19.765<br>Disper.-corr. -2462.41 5.29279 5.28651 8.934e-05 0.8934<br>Coulomb-(SR) -11046.1 213.609 210.484 0.0126112 126.112<br>
Coul.-recip. -4664.24 141.26 136.108 0.0130948 130.948<br>Potential -17823.3 250.663 250.472 -0.00338716 -33.8716<br>Kinetic-En. 32678.4 188.545 188.545
-6.01562e-06 -0.0601562<br>Total-Energy 14855.1 163.416 163.122 -0.00339318 -33.9318<br>Temperature 299.965 1.73071 1.73071 0 0<br>Pressure-(bar)
1.02259 336.285 336.285 -5.31626e-06 -0.0531626<br>Density-(SI) 1583.31 3.40323 3.39918 -5.7445e-05 -0.57445<br><br>